[交流] 【求助】100金币求助1个6个原子的ccsd（t）单点能计算

%chk=NN2FeO-cs-3.chk
%nprocshared=4
%mem=500MW
%rwf=1,1990mb,2,1990mb,3,1990mb,4,1990mb,5,1990mb,6,1990mb
# ccsd(t,maxcycle=300)/6-311+g(d) scf(maxcycle=200) test nosymm

Title Card Required

0 3
Fe                -0.03212906    0.44447196   -0.10709781
N                 -1.26584642   -0.86991489   -0.01031481
N                  1.55875687   -0.51694044   -0.00668081
O                 -0.54419679    1.93529518    0.18492521
N                 -2.15779363   -1.55619275    0.09039120
N                  2.60615887   -0.91961369    0.11305320

计算先用bp86/6311G*优化，然后读入chk文件，用ccsd（t）/6311G*单点计算，报错如下：

******************************************
Gaussian 03:  AM64L-G03RevD.01 13-Oct-2005
                12-Dec-2010
******************************************
%chk=m3bp86opt.chk
%nprocshared=4
Will use up to    4 processors via shared memory.
%mem=400MW
%rwf=1,1990mb,2,1990mb,3,1990mb,4,1990mb,5,1990mb,6,1990mb
----------------------------------------------------------------------
# ccsd(t,maxcyc=333)/6-311+g(d) scf(maxcycle=555) geom=check guess=rea
d
----------------------------------------------------------------------
1/29=2,38=1/1;
2/40=1/2;
3/5=4,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3;
4/5=1/1;
5/5=2,7=555,38=6/2;
8/6=7,9=120000,10=2,27=1564999680/1,4;
9/5=7,6=333,14=2,27=1564999680/13;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
m3bp86opt.chk
Charge =  0 Multiplicity = 3
Fe,0,0.0226601764,0.1864275665,0.0262809173
N,0,0.0202650182,0.0167807499,1.8234765312
N,0,1.8331063701,0.010407751,-0.369730851
O,0,-1.2857012235,0.831050927,-0.6392849237
N,0,-0.1503848176,-0.0189961357,2.9399421138
N,0,2.8818766172,0.0006213368,-0.7862326103
Recover connectivity data from disk.
                          Input orientation:                          
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1         26             0        0.022660    0.186428    0.026281
    2          7             0        0.020265    0.016781    1.823477
    3          7             0        1.833106    0.010408   -0.369731
    4          8             0       -1.285701    0.831051   -0.639285
    5          7             0       -0.150385   -0.018996    2.939942
    6          7             0        2.881877    0.000621   -0.786233
---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Fe   0.000000
     2  N    1.805186   0.000000
     3  N    1.861592   2.845451   0.000000
     4  O    1.603224   2.904097   3.236213   0.000000
     5  N    2.926015   1.129999   3.858631   3.849986   0.000000
     6  N    2.978224   3.872940   1.128489   4.252048   4.804100
                    6
     6  N    0.000000
Stoichiometry    FeN4O(3)
Framework group  C1[X(FeN4O)]
Deg. of freedom    12
Full point group                 C1
Largest Abelian subgroup         C1      NOp   1
Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                        
---------------------------------------------------------------------
Center     Atomic     Atomic              Coordinates (Angstroms)
Number     Number      Type              X           Y           Z
---------------------------------------------------------------------
    1         26             0       -0.032400    0.444952   -0.106911
    2          7             0       -1.265571   -0.869714   -0.008731
    3          7             0        1.557991   -0.517452   -0.007119
    4          8             0       -0.543139    1.936445    0.184502
    5          7             0       -2.156470   -1.557903    0.089206
    6          7             0        2.605123   -0.920691    0.112882
---------------------------------------------------------------------


…………………………


Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Matrix for removal 16 Erem= -1554.96348757654     Crem= 0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UHF) =  -1554.96374932     A.U. after  556 cycles
             Convg  =    0.1593D-03             -V/T =  1.9997
             S**2   =   2.9433
Annihilation of the first spin contaminant:
S**2 before annihilation     2.9433,   after     2.4329
Convergence failure -- run terminated.
Error termination via Lnk1e in /export/home/caocao/g03/linda-exe/l502.exel at Sun Dec 12 16:13:40 2010.
Job cpu time:  0 days  0 hours 45 minutes 46.6 seconds.
File lengths (MBytes):  RWF=     31 Int=      0 D2E=      0 Chk=      8 Scr=      1

Originally posted by quantumor at 2010-12-12 16:11:18:
由于只是很久前尝试过用CCSD(T)优化3个原子的体系，但因各种原因而没有最终完成，所以相关的经验甚少，以下意见进供楼主参考。
楼主的2个出错都源于SCF的问题，表面上看似乎都与磁盘大小无关。但仔细阅读帮助文件 ...

Originally posted by csfn at 2010-12-12 13:56:19:
希望高手帮忙，用如下输入文件计算时候，出现502错误。加上xqc计算的时候，出现508错误死掉Error termination via Lnk1e in /export/home/g03 nda-exe/l508.exel
希望有朋友能帮忙指点下。急需这个能量

[co ...

Originally posted by fooo at 2010-12-12 14:30:47:
问一下你的机器配置是什么？我简单试了一下，我的电脑是算不了，把内存设置去掉就能算了，所以你的内存似乎设的太大。

Originally posted by fooo at 2010-12-12 14:30:47:
问一下你的机器配置是什么？我简单试了一下，我的电脑是算不了，把内存设置去掉就能算了，所以你的内存似乎设的太大。